GENERAL INFO

Title: 000080092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 1 O 7 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1118.13249385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2230 -1.9453 2.4748 4.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2068 -86.3263 -86.4617 0.3189 3.7784 -0.7147

JOB |

Energies

Energy Value Units
SCF Done: -1118.13247592 Eh
Zero-point correction 0.168655 Eh
Thermal correction to Energy 0.184672 Eh
Thermal correction to Enthalpy 0.185616 Eh
Thermal correction to Gibbs Free Energy 0.124718 Eh
Sum of electronic and zero-point Energies -1117.963821 Eh
Sum of electronic and thermal Energies -1117.947804 Eh
Sum of electronic and thermal Enthalpies -1117.946860 Eh
Sum of electronic and thermal Free Energies -1118.007758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4027 -0.8182 2.8363 4.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1325 -86.9460 -85.8034 0.8417 2.4315 -1.5038

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